Chemoinformaics analysis of ETHYLENE-BIS-DITHIO-CARBAMATE


Molecular Weight 212.39 nRot 3
Heavy Atom Molecular Weight 204.326 nRig 2
Exact Molecular Weight 211.957 nRing 0
Solubility: LogS -1.173 nHRing 0
Solubility: LogP 0.831 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 4 APOL 25.8143
nHD 2 BPOL 14.2657
QED 0.536
Synth 3.772
Natural Product Likeliness -0.554
NR-PPAR-gamma 0.34
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.001
HIA 0.014
CACO-2 -5.362
MDCK 0.0000153
BBB 0.538
PPB 0.351433
VDSS 1.117
FU 0.560246
CYP1A2-inh 0.969
CYP1A2-sub 0.547
CYP2c19-inh 0.186
CYP2c19-sub 0.127
CYP2c9-inh 0.071
CYP2c9-sub 0.862
CYP2d6-inh 0.067
CYP2d6-sub 0.816
CYP3a4-inh 0.1
CYP3a4-sub 0.127
CL 6.942
T12 0.835
hERG 0.004
Ames 0.768
ROA 0.201
SkinSen 0.831
Carcinogencity 0.577
EI 0.833
Respiratory 0.858
NR-Aromatase 0.037
Antiviral No
Prediction 0.938917